Theoretical study on the reaction mechanism of the thermal cis-trans isomerization of fluorine-substituted azobenzene derivatives.

ABSTRACT: This research was based on the quantum chemical calculations of a set of valid photoswitches of azobenzene compounds, with the aim of describing their thermal isomerization. The influences of familiar fluorine substitution and additional electron-donating groups (EDGs) and electron-withdrawing groups (EWGs) on the para-position were also systematically studied. The results show that the presence of fluorine in different ortho-positions has a distinct effect on the molecular orbital distribution of the E isomer, which realizes the purpose of splitting the n → π* transition between the E and Z isomers. On this basis, further para-substitution can allow tunability on the order of the energy level to the molecular orbitals through their influence on th

SUBMITTER: Liu XM 

PROVIDER: S-EPMC9079044 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature